Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1519759
Preview
Coordinates | 1519759.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C11 H10 Br2 N2 |
---|---|
Calculated formula | C11 H10 Br2 N2 |
SMILES | Brc1cc(Br)cc2n3CCCCc3nc12 |
Title of publication | One-pot hydrogen peroxide and hydrohalic Acid induced ring closure and selective aromatic halogenation to give new ring-fused benzimidazoles. |
Authors of publication | Gurry, Michael; Sweeney, Martin; McArdle, Patrick; Aldabbagh, Fawaz |
Journal of publication | Organic letters |
Year of publication | 2015 |
Journal volume | 17 |
Journal issue | 11 |
Pages of publication | 2856 - 2859 |
a | 14.9133 ± 0.0011 Å |
b | 10.5056 ± 0.0007 Å |
c | 7.3297 ± 0.0008 Å |
α | 90° |
β | 103.561 ± 0.009° |
γ | 90° |
Cell volume | 1116.35 ± 0.17 Å3 |
Cell temperature | 299.5 ± 0.4 K |
Ambient diffraction temperature | 299.5 ± 0.4 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0889 |
Residual factor for significantly intense reflections | 0.0511 |
Weighted residual factors for significantly intense reflections | 0.1127 |
Weighted residual factors for all reflections included in the refinement | 0.13 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1519759.html
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.